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First‐Principles Calculation and Proton Transfer in TiO 2 ‐Modified Porous Glass
Author(s) -
Araki Takanobu,
Daiko Yusuke,
Mineshige Atsushi,
Kobune Masafumi,
Toyoda Noriaki,
Yamada Isao,
Yazawa Tetsuo
Publication year - 2010
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1551-2916.2009.03381.x
Subject(s) - covalent bond , absorbance , materials science , hydrogen bond , proton , porosity , analytical chemistry (journal) , fourier transform infrared spectroscopy , phase (matter) , spinodal , porous glass , chemistry , chemical engineering , composite material , molecule , chromatography , organic chemistry , physics , quantum mechanics , engineering
Porous glasses (PGs) with 4 nm in diameter pores were prepared utilizing a spinodal‐type phase separation of Na 2 O–B 2 O 3 –SiO 2 glass, and their surface was modified using titanium tetraisopropoxide. Fourier transform infrared measurements revealed that the absorbance for strong hydrogen‐bonding OH groups increased after the modification. Bond overlap population (BOP), which is directly related to the strength of the covalent bond, between O and H of OH groups were calculated using density functional theory and first‐principles calculations. BOPs decreased by the introduction of Ti atoms on pores. The proton conductivity at 80°C and 90% relative humidity of the titania‐modified PG was about five times higher than that of unmodified PG.